Predicting monomers for use in polymerization-induced self-assembly

Jeffrey Foster, Spyridon Varlas, Benoit Couturaud, Joseph Rueben Jones, Robert Keogh, Robert T. Mathers*, Rachel K. O'Reilly

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)
344 Downloads (Pure)


We report an in silico method to predict monomers suitable for use in polymerization-induced self-assembly (PISA). By calculating the dependence of LogPoct /surface area (SA) on the length of the growing polymer chain, the change in hydrophobicity during polymerization was determined. This allowed for evaluation of the capability of a monomer to polymerize to form self-assembled structures during chain extension. Using this method, we identified five new monomers for use in aqueous PISA via reversible addition-fragmentation chain transfer (RAFT) polymerization, and confirmed that these all successfully underwent PISA to produce nanostructures of various morphologies. The results obtained using this method correlated well with and predicted the differences in morphology obtained from the PISA of block copolymers of similar molecular weight but different chemical structures. Thus, we propose this method can be utilized for the discovery of new monomers for PISA and also the prediction of their self-assembly behavior.

Original languageEnglish
Pages (from-to)15733-15737
Number of pages5
JournalAngewandte Chemie - International Edition
Issue number48
Early online date8 Nov 2018
Publication statusPublished - 26 Nov 2018


  • nanoparticles
  • PISA
  • polymer hydrophobicity
  • RAFT polymerization
  • structure–property relationships

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry


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